2-{5-[1-(pyridin-3-yl)-1H-imidazol-2-yl]furan-2-yl}benzonitrile

• ChemBase ID: 852436
• Molecular Formular: C19H12N4O
• Molecular Mass: 312.32478
• Monoisotopic Mass: 312.10111102
• SMILES: c1(n(ccn1)c1cnccc1)c1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nccn1c1cccnc1
• InChI: InChI=1S/C19H12N4O/c20-12-14-4-1-2-6-16(14)17-7-8-18(24-17)19-22-10-11-23(19)15-5-3-9-21-13-15/h1-11,13H
• InChIKey: PAJJORBRFZALMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(pyridin-3-yl)-1H-imidazol-2-yl]furan-2-yl}benzonitrile
• IUPAC Traditional name: 2-{5-[1-(pyridin-3-yl)imidazol-2-yl]furan-2-yl}benzonitrile
• Synonyms: 2-[5-(1-pyridin-3-yl-1H-imidazol-2-yl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8249023
• LogD (pH = 7.4): 3.0238914
• Log P: 3.0270774
• Molar Refractivity: 110.0773 cm^3
• Polarizability: 36.513226 Å^3
• Polar Surface Area: 67.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.21
• Polar Surface Area: 67.64 Å^2
• Rotatable Bonds: 3